HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density_atomic&page=102",
"previous": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density_atomic&page=100",
"results": [
{
"id": "jvasp-112007",
"created_at": "2022-09-04T14:38:41.690930Z",
"updated_at": "2022-09-04T14:38:41.690956Z",
"structure_string": "Sn1 H24 C13 O4\n1.0\n5.012808 -0.013217 1.038620\n-0.145451 6.862983 1.796035\n-0.085167 -0.029635 10.414974\nSn H C O\n1 24 13 4\ndirect\n0.941903 0.647401 0.981296 Sn\n0.603781 0.949868 0.340995 H\n0.699395 0.322763 0.147298 H\n0.517490 0.533972 0.179485 H\n0.188669 0.942043 0.780579 H\n0.138699 0.735584 0.716297 H\n0.426241 0.825222 0.501682 H\n0.819757 0.467784 0.243995 H\n0.004313 0.852755 0.407412 H\n0.257907 0.723389 0.326746 H\n0.393063 0.054400 0.149767 H\n0.068283 0.133669 0.210352 H\n0.864497 0.890346 0.750376 H\n0.482495 0.501081 0.453298 H\n0.757104 0.202995 0.438681 H\n0.900559 0.194365 0.698183 H\n0.961885 0.392614 0.760582 H\n0.652781 0.162846 0.929942 H\n0.325557 0.382350 0.618502 H\n0.425668 0.170038 0.821268 H\n0.919773 0.492103 0.519109 H\n0.585885 0.080781 0.600733 H\n0.154197 0.116962 0.519401 H\n0.320081 0.246154 0.357538 H\n0.685506 0.606238 0.621474 H\n0.575835 0.257331 0.844501 C\n0.345678 0.131347 0.447396 C\n0.809382 0.324349 0.725205 C\n0.738929 0.464675 0.599073 C\n0.513610 0.391866 0.544677 C\n0.564719 0.195226 0.509653 C\n0.438112 0.425119 0.893586 C\n0.202821 0.868636 0.341346 C\n0.407985 0.937859 0.409486 C\n0.080464 0.897552 0.115584 C\n0.713505 0.469526 0.161927 C\n0.047284 0.828871 0.781393 C\n0.188966 0.005806 0.201706 C\n0.855329 0.930199 0.081467 O\n0.567249 0.577564 0.885272 O\n0.184272 0.402990 0.942640 O\n0.225511 0.759289 0.079528 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
"Sn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Sn",
"density": 1.678442773534487,
"density_atomic": 0.11693796472008033,
"volume": 359.16479391904323,
"volume_molar": 5.14985939289731,
"formula_full": "Sn1 H24 C13 O4",
"formula_reduced": "SnH24C13O4",
"formula_anonymous": "AB4C13D24",
"energy_above_hull": 4.639496802380953,
"spacegroup": 1
},
{
"id": "jvasp-36647",
"created_at": "2022-09-04T14:37:27.543902Z",
"updated_at": "2022-09-04T14:37:27.543922Z",
"structure_string": "Mg1 Ni1 H2\n1.0\n3.271010 -0.000000 0.000000\n-0.000000 3.271010 -0.000000\n0.000000 -0.000000 3.197257\nMg Ni H\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500001 Ni\n0.000000 0.500000 0.500001 H\n0.500000 0.000000 0.500001 H\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mg",
"Ni",
"H"
],
"chemical_system": "H-Mg-Ni",
"density": 4.126669498418227,
"density_atomic": 0.11692804831405393,
"volume": 34.20907179820967,
"volume_molar": 5.150296140944124,
"formula_full": "Mg1 Ni1 H2",
"formula_reduced": "MgNiH2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.2801678625,
"spacegroup": 123
},
{
"id": "jvasp-32328",
"created_at": "2022-09-04T14:38:39.319106Z",
"updated_at": "2022-09-04T14:38:39.319138Z",
"structure_string": "B20 H44\n1.0\n6.702019 0.000000 -0.493554\n0.000000 8.235009 0.000000\n-0.001210 0.000000 9.918956\nB H\n20 44\ndirect\n0.296426 0.107429 0.314638 B\n0.376858 0.279689 0.882566 B\n0.123142 0.779689 0.617434 B\n0.623142 0.720311 0.117434 B\n0.379339 0.335278 0.704877 B\n0.120661 0.835278 0.795124 B\n0.620661 0.664722 0.295124 B\n0.879339 0.164722 0.204877 B\n0.526677 0.451359 0.820021 B\n0.876858 0.220311 0.382566 B\n0.473324 0.548642 0.179980 B\n0.973324 0.951359 0.679981 B\n0.703574 0.892571 0.685363 B\n0.796426 0.392571 0.814639 B\n0.128237 0.108910 0.172989 B\n0.203574 0.607430 0.185362 B\n0.371763 0.608910 0.327012 B\n0.871763 0.891090 0.827012 B\n0.628237 0.391090 0.672989 B\n0.026676 0.048642 0.320020 B\n0.225451 0.323397 0.927539 H\n0.542004 0.838913 0.067488 H\n0.957996 0.338913 0.432513 H\n0.243852 0.389029 0.634453 H\n0.256149 0.889029 0.865548 H\n0.756149 0.610971 0.365548 H\n0.743852 0.110971 0.134453 H\n0.478653 0.588879 0.838368 H\n0.021347 0.088879 0.661633 H\n0.521347 0.411121 0.161633 H\n0.978653 0.911121 0.338368 H\n0.042004 0.661088 0.567488 H\n0.552451 0.369091 0.927398 H\n0.357204 0.516428 0.417766 H\n0.947550 0.869092 0.572603 H\n0.447550 0.630909 0.072603 H\n0.052450 0.130909 0.427398 H\n0.328547 0.202030 0.759727 H\n0.171453 0.702030 0.740274 H\n0.671453 0.797970 0.240274 H\n0.828547 0.297970 0.259727 H\n0.508936 0.264545 0.628634 H\n0.991065 0.764545 0.871367 H\n0.491064 0.735455 0.371367 H\n0.008936 0.235455 0.128634 H\n0.789233 0.304418 0.696456 H\n0.710768 0.804418 0.803545 H\n0.857204 0.983572 0.917766 H\n0.210767 0.695582 0.303545 H\n0.289233 0.195582 0.196456 H\n0.274549 0.823397 0.572462 H\n0.774549 0.676603 0.072462 H\n0.725451 0.176603 0.427539 H\n0.419312 0.003751 0.303866 H\n0.080688 0.503751 0.196135 H\n0.580688 -0.003751 0.696135 H\n0.919313 0.496250 0.803866 H\n0.334749 0.214688 0.393843 H\n0.165251 0.714688 0.106157 H\n0.665251 0.785312 0.606158 H\n0.834749 0.285312 0.893844 H\n0.142796 0.016428 0.082235 H\n0.457996 0.161088 0.932513 H\n0.642796 0.483572 0.582235 H\n",
"nsites": 64,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.7903885653918507,
"density_atomic": 0.11690906277002845,
"volume": 547.43403533988,
"volume_molar": 5.151132527549331,
"formula_full": "B20 H44",
"formula_reduced": "B5H11",
"formula_anonymous": "A5B11",
"energy_above_hull": 3.9506420572916654,
"spacegroup": 14
},
{
"id": "jvasp-43545",
"created_at": "2022-09-04T14:35:52.430917Z",
"updated_at": "2022-09-04T14:35:52.430937Z",
"structure_string": "Li7 V5 O12\n1.0\n4.982087 0.110808 -0.080503\n2.274445 4.434002 0.080503\n-0.593399 0.947457 9.435537\nLi V O\n7 5 12\ndirect\n0.244125 0.244126 0.750000 Li\n0.157981 0.660755 0.508339 Li\n0.321753 0.853736 0.990680 Li\n0.660755 0.157982 0.991661 Li\n0.853736 0.321755 0.509320 Li\n0.752042 0.752043 0.250000 Li\n0.921531 0.921532 0.750000 Li\n0.427486 0.427486 0.250000 V\n0.508473 0.001245 0.513359 V\n0.574740 0.574741 0.750000 V\n0.078631 0.078631 0.250000 V\n0.001243 0.508473 0.986642 V\n0.775969 0.058959 0.371982 O\n0.940084 0.233436 0.872843 O\n0.233434 0.940085 0.627158 O\n0.152160 0.352088 0.374597 O\n0.352088 0.152161 0.125404 O\n0.286882 0.539561 0.874131 O\n0.539560 0.286883 0.625870 O\n0.443923 0.733349 0.370390 O\n0.733348 0.443924 0.129610 O\n0.638188 0.842902 0.877764 O\n0.842901 0.638189 0.622236 O\n0.058958 0.775968 0.128018 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"V",
"O"
],
"chemical_system": "Li-O-V",
"density": 4.006294587811088,
"density_atomic": 0.11690896952372724,
"volume": 205.28792698946066,
"volume_molar": 5.1511366360797295,
"formula_full": "Li7 V5 O12",
"formula_reduced": "Li7V5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.851152625,
"spacegroup": 5
},
{
"id": "jvasp-39210",
"created_at": "2022-09-04T14:37:53.277471Z",
"updated_at": "2022-09-04T14:37:53.277495Z",
"structure_string": "Mn1 Be3\n1.0\n3.246666 0.000000 0.000000\n0.000000 3.246666 0.000000\n-0.000000 -0.000000 3.246666\nMn Be\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500001 0.000000 0.500001 Be\n0.000000 0.500001 0.500001 Be\n0.500001 0.500001 0.000000 Be\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"Be"
],
"chemical_system": "Be-Mn",
"density": 3.977548803380296,
"density_atomic": 0.11688187029565529,
"volume": 34.222587214611735,
"volume_molar": 5.152330934444206,
"formula_full": "Mn1 Be3",
"formula_reduced": "MnBe3",
"formula_anonymous": "AB3",
"energy_above_hull": 2.3913413853448278,
"spacegroup": 221
},
{
"id": "jvasp-45235",
"created_at": "2022-09-04T14:38:10.144236Z",
"updated_at": "2022-09-04T14:38:10.144263Z",
"structure_string": "Li7 Cr5 O12\n1.0\n2.490447 -4.314511 -0.014017\n2.490113 4.313388 0.007008\n-0.812980 1.408426 9.561400\nLi Cr O\n7 5 12\ndirect\n0.994277 0.499906 0.010573 Li\n0.345965 0.174940 0.010419 Li\n0.153942 0.824889 0.489567 Li\n0.505628 0.499906 0.489426 Li\n0.828976 0.174941 0.489580 Li\n0.670947 0.824889 0.010433 Li\n0.749934 0.499868 0.250000 Li\n0.416582 0.833168 0.250000 Cr\n0.583112 0.166226 0.750000 Cr\n0.917050 0.834101 0.750000 Cr\n0.083308 0.166619 0.250000 Cr\n0.250081 0.500163 0.750000 Cr\n0.548681 0.836754 0.636054 O\n0.212089 0.163577 0.636053 O\n0.432860 0.145036 0.363698 O\n0.142956 0.499900 0.364076 O\n0.712175 0.145036 0.136301 O\n0.951486 0.163577 0.863946 O\n0.356943 0.499901 0.135924 O\n0.624587 0.500161 0.865966 O\n0.067041 0.854766 0.136301 O\n0.288072 0.836754 0.863946 O\n0.875574 0.500161 0.634033 O\n0.787725 0.854766 0.363699 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.047982894471768,
"density_atomic": 0.11688113240944868,
"volume": 205.33681959826595,
"volume_molar": 5.152363461797851,
"formula_full": "Li7 Cr5 O12",
"formula_reduced": "Li7Cr5O12",
"formula_anonymous": "A5B7C12",
"energy_above_hull": 2.974358708333333,
"spacegroup": 12
},
{
"id": "jvasp-47895",
"created_at": "2022-09-04T14:36:50.255893Z",
"updated_at": "2022-09-04T14:36:50.255913Z",
"structure_string": "Li2 Co2 Si2 O8\n1.0\n0.000000 5.663416 -0.000000\n2.706334 -2.831707 3.908007\n5.412668 0.000000 0.000000\nLi Co Si O\n2 2 2 8\ndirect\n-0.000000 0.500000 -0.000001 Li\n-0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 -0.000000 Co\n0.389789 0.279576 0.360211 Si\n0.610212 0.720425 0.639788 Si\n0.257695 0.015389 0.239749 O\n0.742306 0.984611 0.255138 O\n0.260609 0.506445 0.246777 O\n0.745837 0.506445 0.246777 O\n0.257695 0.015389 0.744861 O\n0.742306 0.984611 0.760250 O\n0.739392 0.493556 0.753223 O\n0.254164 0.493556 0.753223 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Li",
"Co",
"Si",
"O"
],
"chemical_system": "Co-Li-O-Si",
"density": 4.378986389111072,
"density_atomic": 0.11686456583929822,
"volume": 119.79679126392817,
"volume_molar": 5.153093854197955,
"formula_full": "Li2 Co2 Si2 O8",
"formula_reduced": "LiCoSiO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.4293690714285714,
"spacegroup": 74
},
{
"id": "jvasp-112214",
"created_at": "2022-09-04T14:38:46.452363Z",
"updated_at": "2022-09-04T14:38:46.452391Z",
"structure_string": "H20 C19 O4\n1.0\n5.102626 0.027232 0.570165\n0.256927 7.342241 1.553045\n-0.062030 0.071308 9.831629\nH C O\n20 19 4\ndirect\n0.960684 0.398556 0.117126 H\n0.963328 0.557422 0.592695 H\n0.621097 0.583476 0.573521 H\n0.743438 0.635897 0.721364 H\n0.754977 0.250104 0.655385 H\n0.531092 0.327330 0.780126 H\n0.923651 0.994821 0.840502 H\n0.278924 0.050170 0.987361 H\n0.036505 0.122940 0.105402 H\n0.423107 0.354997 0.497802 H\n0.685707 0.068356 0.960411 H\n0.115709 0.823076 0.641577 H\n0.431694 0.052517 0.654338 H\n0.361842 0.610720 0.408973 H\n0.342931 0.914722 0.251085 H\n0.844646 0.824537 0.170222 H\n0.861434 0.542400 0.314636 H\n0.759703 0.207553 0.316439 H\n0.776134 0.903299 0.470427 H\n0.940048 0.686410 0.969340 H\n0.107643 0.957083 0.572237 C\n0.767596 0.541689 0.649414 C\n0.731263 0.345345 0.727540 C\n0.920662 0.278396 0.836703 C\n0.892120 0.083276 0.917511 C\n0.075673 0.030110 0.032602 C\n0.278804 0.258435 0.490292 C\n0.286286 0.086402 0.579045 C\n0.919260 0.002012 0.476385 C\n0.375545 0.407820 0.101197 C\n0.091163 0.305262 0.394057 C\n0.093225 0.677463 0.040877 C\n0.049704 0.837112 0.121775 C\n0.229789 0.802443 0.237327 C\n0.239656 0.637686 0.322285 C\n0.068375 0.493047 0.298866 C\n0.106080 0.487056 0.139097 C\n0.353855 0.689479 0.953213 C\n0.910728 0.174418 0.388859 C\n0.481602 0.262937 0.148863 O\n0.513292 0.533363 0.996787 O\n0.437386 0.809740 0.859458 O\n0.089366 0.376187 0.858970 O\n",
"nsites": 43,
"nelements": 3,
"elements": [
"H",
"C",
"O"
],
"chemical_system": "C-H-O",
"density": 1.4095758056792342,
"density_atomic": 0.1168564793777312,
"volume": 367.97274938435555,
"volume_molar": 5.153450447992541,
"formula_full": "H20 C19 O4",
"formula_reduced": "H20C19O4",
"formula_anonymous": "A4B19C20",
"energy_above_hull": 5.307404976744187,
"spacegroup": 1
},
{
"id": "jvasp-101922",
"created_at": "2022-09-04T14:36:53.933192Z",
"updated_at": "2022-09-04T14:36:53.933215Z",
"structure_string": "Zn1 H14 C9 O4\n1.0\n4.553613 0.095437 0.552346\n2.460388 4.450586 0.845314\n0.545781 0.252527 12.058698\nZn H C O\n1 14 9 4\ndirect\n0.772006 0.889473 0.831032 Zn\n0.708999 0.012416 0.373557 H\n0.813020 0.712775 0.116463 H\n0.147622 0.657501 0.190883 H\n0.528653 0.567300 0.303935 H\n0.858759 0.529172 0.374745 H\n0.021877 -0.015127 0.450950 H\n0.498409 0.057461 0.572846 H\n0.219073 0.309576 0.000066 H\n0.567885 0.236483 0.072924 H\n0.958313 0.168263 0.184877 H\n0.289800 0.114037 0.259769 H\n0.843235 0.278321 0.617283 H\n0.552708 0.638402 0.543332 H\n0.249523 0.407797 0.487467 H\n0.359213 0.653265 0.960544 C\n0.315432 0.413549 0.045071 C\n0.064795 0.540422 0.146868 C\n0.035736 0.287040 0.230228 C\n0.505249 0.254533 0.518655 C\n0.768781 0.144833 0.418272 C\n0.580848 0.422681 0.591891 C\n0.338096 0.493711 0.696472 C\n0.785394 0.401405 0.332881 C\n0.107132 0.889882 0.914971 O\n0.407764 0.307432 0.788231 O\n0.056602 0.745472 0.688894 O\n0.661378 0.610485 0.938679 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 1.7436090951405034,
"density_atomic": 0.11684850335448989,
"volume": 239.6265180654888,
"volume_molar": 5.1538022200680595,
"formula_full": "Zn1 H14 C9 O4",
"formula_reduced": "ZnH14C9O4",
"formula_anonymous": "AB4C9D14",
"energy_above_hull": 4.493743371428572,
"spacegroup": 1
},
{
"id": "jvasp-91395",
"created_at": "2022-09-04T14:36:19.717407Z",
"updated_at": "2022-09-04T14:36:19.717433Z",
"structure_string": "Fe4 Co4 B4 O16\n1.0\n2.941061 0.000000 0.000000\n-0.000000 8.895820 0.000000\n0.000000 0.000000 9.161925\nFe Co B O\n4 4 4 16\ndirect\n0.750000 0.380416 0.434372 Fe\n0.250000 0.619584 0.565627 Fe\n0.750000 0.880416 0.065627 Fe\n0.250000 0.119584 0.934372 Fe\n0.750000 0.388187 0.796248 Co\n0.250000 0.611813 0.203752 Co\n0.750000 0.888187 0.703751 Co\n0.250000 0.111813 0.296248 Co\n0.250000 0.157406 0.619872 B\n0.750000 0.842594 0.380127 B\n0.250000 0.657406 0.880127 B\n0.750000 0.342594 0.119873 B\n0.250000 0.509012 0.385882 O\n0.750000 0.490988 0.614118 O\n0.250000 0.232193 0.486985 O\n0.750000 0.767807 0.513014 O\n0.250000 0.732193 0.013015 O\n0.750000 0.267807 0.986985 O\n0.250000 0.239981 0.749688 O\n0.250000 0.504556 0.872573 O\n0.250000 0.739981 0.750311 O\n0.750000 0.260019 0.249688 O\n0.250000 0.004556 0.627426 O\n0.750000 0.995444 0.372574 O\n0.750000 0.990988 0.885881 O\n0.750000 0.495444 0.127426 O\n0.750000 0.760019 0.250312 O\n0.250000 0.009012 0.114118 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Fe",
"Co",
"B",
"O"
],
"chemical_system": "B-Co-Fe-O",
"density": 5.253399426775581,
"density_atomic": 0.1168103378678625,
"volume": 239.70481132991836,
"volume_molar": 5.155486123850039,
"formula_full": "Fe4 Co4 B4 O16",
"formula_reduced": "FeCoBO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 3.1681818547619054,
"spacegroup": 62
},
{
"id": "jvasp-112021",
"created_at": "2022-09-04T14:38:42.829492Z",
"updated_at": "2022-09-04T14:38:42.829517Z",
"structure_string": "H14 C16 N2 O2\n1.0\n5.734309 0.014971 -1.588896\n-2.954681 6.860161 -1.761097\n-0.042366 0.041812 7.388674\nH C N O\n14 16 2 2\ndirect\n0.848955 0.029792 0.218771 H\n0.242617 0.174129 0.358119 H\n0.509380 0.249855 0.577060 H\n0.721597 0.505805 0.865052 H\n0.937117 0.315611 0.809248 H\n0.733932 0.453090 0.467020 H\n0.848841 0.529809 0.218440 H\n0.063362 0.326776 0.161939 H\n0.509512 0.749868 0.577415 H\n0.721724 0.005832 0.865396 H\n0.063485 0.826758 0.162267 H\n0.937244 0.815636 0.809596 H\n0.734057 0.953068 0.467350 H\n0.242739 0.674117 0.358473 H\n0.137044 0.363287 0.900385 C\n0.238677 0.381594 0.597863 C\n0.576131 0.466957 0.929016 C\n0.649600 0.482089 0.127456 C\n0.387530 0.302483 0.483600 C\n0.317963 0.407687 0.810438 C\n0.466193 0.426692 0.214287 C\n0.206934 0.368035 0.096891 C\n0.466315 0.926676 0.214618 C\n0.576253 0.966974 0.929354 C\n0.649719 0.982083 0.127786 C\n0.387656 0.802482 0.483940 C\n0.318088 0.907711 0.810775 C\n0.137171 0.863300 0.900723 C\n0.207058 0.868026 0.097220 C\n0.238802 0.881608 0.598193 C\n0.546865 0.931605 0.409360 N\n0.546740 0.431615 0.409026 N\n0.045220 0.901587 0.503630 O\n0.045091 0.401579 0.503312 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O",
"density": 1.5188184504451392,
"density_atomic": 0.11678132254046161,
"volume": 291.1424469287022,
"volume_molar": 5.1567670488690425,
"formula_full": "H14 C16 N2 O2",
"formula_reduced": "H7C8NO",
"formula_anonymous": "ABC7D8",
"energy_above_hull": 5.434857455882352,
"spacegroup": 1
},
{
"id": "jvasp-96791",
"created_at": "2022-09-04T14:36:16.345077Z",
"updated_at": "2022-09-04T14:36:16.345106Z",
"structure_string": "H40 C12 N4 Cl4 O4\n1.0\n5.244877 0.000000 0.000000\n-0.000000 7.394971 0.000000\n0.000000 0.000000 14.130869\nH C N Cl O\n40 12 4 4 4\ndirect\n0.794246 0.872777 0.563376 H\n0.273800 0.916712 0.077813 H\n0.773800 0.416712 0.422187 H\n0.726201 0.416712 0.922187 H\n0.032643 0.465764 0.145456 H\n0.226200 0.916712 0.577813 H\n0.967357 0.534236 0.854544 H\n0.967357 0.965764 0.854544 H\n0.939939 0.750000 0.994820 H\n0.205754 0.127223 0.436624 H\n0.560062 0.750000 0.494820 H\n0.216262 0.911085 0.705533 H\n0.060062 0.250000 0.005180 H\n0.783738 0.411085 0.294467 H\n0.447700 0.250000 0.218286 H\n0.705755 0.872777 0.063376 H\n0.947700 0.750000 0.281714 H\n0.283738 0.911085 0.205533 H\n0.294246 0.127223 0.936624 H\n0.794246 0.627223 0.563376 H\n0.205754 0.372777 0.436624 H\n0.032643 0.034236 0.145456 H\n0.294246 0.372777 0.936624 H\n0.726201 0.083288 0.922187 H\n0.052301 0.250000 0.718286 H\n0.226200 0.583288 0.577813 H\n0.467357 0.465764 0.645456 H\n0.532643 0.534236 0.354544 H\n0.773800 0.083288 0.422187 H\n0.783738 0.088915 0.294467 H\n0.439939 0.250000 0.505180 H\n0.552301 0.750000 0.781714 H\n0.216262 0.588915 0.705533 H\n0.716263 0.088915 0.794467 H\n0.705755 0.627223 0.063376 H\n0.467357 0.034236 0.645456 H\n0.273800 0.583288 0.077813 H\n0.283738 0.588915 0.205533 H\n0.716263 0.411085 0.794467 H\n0.532643 0.965764 0.354544 H\n0.160179 0.916663 0.143076 C\n0.322054 0.250000 0.440983 C\n0.839821 0.416663 0.856924 C\n0.160179 0.583337 0.143076 C\n0.660179 0.416663 0.356924 C\n0.177947 0.250000 0.940983 C\n0.822054 0.750000 0.059017 C\n0.839821 0.083337 0.856924 C\n0.660179 0.083337 0.356924 C\n0.677947 0.750000 0.559017 C\n0.339821 0.583337 0.643076 C\n0.339821 0.916663 0.643076 C\n0.501924 0.750000 0.642108 N\n0.998077 0.750000 0.142108 N\n0.001924 0.250000 0.857892 N\n0.498076 0.250000 0.357892 N\n0.856736 0.250000 0.602798 Cl\n0.356736 0.750000 0.897202 Cl\n0.643265 0.250000 0.102798 Cl\n0.143265 0.750000 0.397202 Cl\n0.331689 0.250000 0.277010 O\n0.831689 0.750000 0.222990 O\n0.668312 0.750000 0.722990 O\n0.168311 0.250000 0.777010 O\n",
"nsites": 64,
"nelements": 5,
"elements": [
"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O",
"density": 1.352129238494554,
"density_atomic": 0.11677216188120904,
"volume": 548.0758339055712,
"volume_molar": 5.157171592083953,
"formula_full": "H40 C12 N4 Cl4 O4",
"formula_reduced": "H10C3NClO",
"formula_anonymous": "ABCD3E10",
"energy_above_hull": 3.99963192609375,
"spacegroup": 62
}
]
}